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PUBCHEM-ZINC02575522

 MMsINC code: MMs02903515
Type: Neutral
Formula: C11H13NO5
SMILES:   O(C(OC(C)(C)C)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13NO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=75.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -3.57972  SlogP: 2.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651722  Sterimol/B1: 2.21441  Sterimol/B2: 2.81881  Sterimol/B3: 4.39116
  Sterimol/B4: 4.60749  Sterimol/L: 14.6158 
 
 Surface and Volume Properties
  Accessible surface: 453.968  Positive charged surface: 231.082  Negative charged surface: 222.887  Volume: 214.5
  Hydrophobic surface: 282.954  Hydrophilic surface: 171.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.